SCS-C001966
3,3-dis-(3-indole) propane-1,2-diol
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Kosakonia pseudosacchari SCSIO 43801
(Kosakonia)
Original source name: Kosakonia pseudosacchari SCSIO43801
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Enterobacterales
Family
Enterobacteriaceae
Genus
Kosakonia
Species
Kosakonia pseudosacchari
South China Sea
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
306.0 Da
Threshold ≤ 500
ALogP
3.13
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H18N2O2
Molecular Weight:
306.0000 Da
SMILES:
OC[C@@H](O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey:
OGXNFSOEIVPPSG-GOSISDBHSA-N
InChI:
InChI=1S/C19H18N2O2/c22-11-18(23)19(14-9-20-16-7-3-1-5-12(14)16)15-10-21-17-8-4-2-6-13(15)17/h1-10,18-23H,11H2/t18-/m1/s1
Calculated Properties
ALogP:
3.134 lipophilicity
TPSA:
72.04 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4
(4 aromatic)
Chiral Centers:
1
Fsp³:
0.1579 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001966
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.